Information card for entry 2207937

Structure parameters

• Chemical name: 3-Benzotriazol-1-yl 5-tert-butyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Formula: C25 H25 N5 O6
• Calculated formula: C25 H25 N5 O6
• SMILES: O(C(C)(C)C)C(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)On1c2ccccc2nn1)C
• Title of publication: 3-Benzotriazol-1-yl 5-<i>tert</i>-butyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• Authors of publication: Liu, Bao-Shu; Sun, Feng-Xia; Zhou, Li-Na; Sun, Hua; Wang, Jing-Kang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o72 - o73
• a: 10.332 ± 0.002 Å
• b: 15.163 ± 0.003 Å
• c: 16.01 ± 0.003 Å
• α: 90°
• β: 90.96 ± 0.03°
• γ: 90°
• Cell volume: 2507.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes